- InChI
- InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
- InChI Key
- RYYVLZVUVIJVGH-UHFFFAOYSA-N
- Formula
- C8H10N4O2
- SMILES
- Cn1c(=O)c2c(ncn2C)n(C)c1=O
- Molecular Weight1
- 194.19
- CAS
- 58-08-2
- Other Names
-
- 1,3,7-trimethyl-2,6-dioxopurine
- 1,3,7-trimethylxanthine
- 1H-purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
- 3,7-DIHDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE
- 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
- GUARANINE
- METHYLTHEOBROMINE
- ω : Acentric Factor.
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Psub : Sublimation pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6497 | Relay (1.0) Calculated Property | |
| ΔfG° | 180.95 | kJ/mol | Relay (1.0-beta) Calculated Property ⚠️ |
| ΔfH°gas | -184.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 3.43 | kJ/mol | The standard molar enthalpy of formation, molar heat capacities, and thermal stability of anhydrous caffeine |
| ΔvapH° | 88.37 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [7.95; 8.50] | eV |
|
| IE | 7.95 | eV | NIST |
| IE | 8.50 | eV | NIST |
| log10WS | [-1.03; -0.88] |
|
|
| log10WS | -1.03 | Aq. Solubility Prediction | |
| log10WS | -0.88 | Estimated Solubility | |
| log10WS | -0.95 | Rytting (2005) | |
| logPoct/wat | -1.029 | Crippen Calculated Property | |
| McVol | 136.320 | ml/mol | McGowan Calculated Property |
| Pc | 3828.63 | kPa | Relay (1.0-beta) Calculated Property ⚠️ |
| Inp | [306.60; 1850.00] |
|
|
| Inp | 1840.00 | NIST | |
| Inp | 1797.00 | NIST | |
| Inp | 1803.00 | NIST | |
| Inp | 1809.00 | NIST | |
| Inp | 1824.00 | NIST | |
| Inp | 1832.00 | NIST | |
| Inp | 1840.00 | NIST | |
| Inp | 1818.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1796.00 | NIST | |
| Inp | 1833.00 | NIST | |
| Inp | 1820.00 | NIST | |
| Inp | 1796.00 | NIST | |
| Inp | 1780.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1802.00 | NIST | |
| Inp | 1830.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1760.00 | NIST | |
| Inp | 1811.00 | NIST | |
| Inp | 1769.00 | NIST | |
| Inp | 1830.00 | NIST | |
| Inp | 1835.00 | NIST | |
| Inp | 1796.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1813.00 | NIST | |
| Inp | 1813.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Inp | 1807.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1813.00 | NIST | |
| Inp | 1813.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Inp | 1818.00 | NIST | |
| Inp | 1830.00 | NIST | |
| Inp | 1798.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1802.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1850.00 | NIST | |
| Inp | 1768.00 | NIST | |
| Inp | 1764.00 | NIST | |
| Inp | 1848.00 | NIST | |
| Inp | 1768.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1778.00 | NIST | |
| Inp | 1761.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1768.00 | NIST | |
| Inp | 1838.00 | NIST | |
| Inp | 1809.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1789.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1806.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1789.00 | NIST | |
| Inp | 1772.00 | NIST | |
| Inp | 1836.00 | NIST | |
| Inp | 1842.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1774.00 | NIST | |
| Inp | 1779.00 | NIST | |
| Inp | 1784.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1776.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1768.00 | NIST | |
| Inp | 1764.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Inp | 1797.00 | NIST | |
| Inp | 1797.00 | NIST | |
| Inp | 1790.00 | NIST | |
| Inp | 1790.00 | NIST | |
| Inp | 1841.00 | NIST | |
| Inp | 1837.00 | NIST | |
| Inp | 1760.00 | NIST | |
| Inp | 1771.00 | NIST | |
| Inp | 1820.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1776.00 | NIST | |
| Inp | 1777.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1801.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | Outlier 306.60 | NIST | |
| Inp | 1820.00 | NIST | |
| Inp | 1760.00 | NIST | |
| Inp | 1796.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Inp | 1813.00 | NIST | |
| Inp | 1798.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1768.00 | NIST | |
| Inp | 1830.00 | NIST | |
| Inp | 1841.00 | NIST | |
| Inp | 1840.00 | NIST | |
| Inp | 1832.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Tboil | 606.05 | K | Relay (1.0) Calculated Property |
| Tc | 901.72 | K | Relay (1.0) Calculated Property |
| Tfus | [505.40; 510.40] | K |
|
| Tfus | 510.40 | K | Aq. Solubility Prediction |
| Tfus | 510.15 | K | Thermodynamic modeling studies of aqueous solubility of caffeine, gallic acid and their cocrystal in the temperature range of 303 K-363 K |
| Tfus | Outlier 505.40 | K | Solubility of high-value compounds in ethyl lactate: Measurements and modelling |
| Tfus | 508.75 | K | DSC study and phase diagrams calculation of binary systems of paracetamol |
| Tfus | 509.35 | K | Artificial neural networks as a supporting tool for compatibility study based on thermogravimetric data |
| Tfus | 509.07 | K | Measurement and Correlation of Solubility of Theobromine, Theophylline, and Caffeine in Water and Organic Solvents at Various Temperatures |
| Tfus | 509.30 ± 0.10 | K | NIST |
| Tfus | 508.00 ± 1.00 | K | NIST |
| Ttriple | 508.30 ± 1.50 | K | NIST |
| Vc | 0.554 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
Similar Compounds
Find more compounds similar to caffeine.
Mixtures
- caffeine + Water
- caffeine + Propanoic acid, 2-hydroxy-, ethyl ester + Water
- Acetaminophen + caffeine
- Ethanol + caffeine
- caffeine + Methyl Alcohol
- 1-Propanol + caffeine
- caffeine + Ethyl Acetate
- caffeine + Acetone
- Magnesium chloride + caffeine + Water
- 4-Aminobutanoic acid + caffeine + Water
- sodium chloride + caffeine + Water
- Carbon dioxide + caffeine
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Thermodynamic modeling studies of aqueous solubility of caffeine, gallic acid and their cocrystal in the temperature range of 303 K-363 K
- The standard molar enthalpy of formation, molar heat capacities, and thermal stability of anhydrous caffeine
- Thermodynamic properties of caffeine: Reconciliation of available experimental data
- Apparent molar volumes and viscosity B-coefficients of caffeine in aqueous thorium nitrate solutions at T = (298.15, 308.15, and 318.15) K
- Solubility of high-value compounds in ethyl lactate: Measurements and modelling
- Equilibrium partitioning of drug molecules between aqueous and amino acid ester-based ionic liquids
- Solubility of high-value compounds in environmentally friendly solvents liquid poly(ethylene glycol) and ionic liquids: Experimental study and thermodynamic analysis
- DSC study and phase diagrams calculation of binary systems of paracetamol
- Artificial neural networks as a supporting tool for compatibility study based on thermogravimetric data
- Fast scanning calorimetry: Sublimation thermodynamics of low volatile and thermally unstable compounds
- Volumetric, Viscometric and Spectroscopic Approach to Study the Solvation Behavior of Xanthine Drugs in Aqueous Solutions of NaCl at T = 288.15 318.15 K and at p = 101.325 kPa
- Measurement and Correlation of Solubility of Theobromine, Theophylline, and Caffeine in Water and Organic Solvents at Various Temperatures
- Volumetric, Viscometric, and 1H NMR Studies on Caffeine, Theophylline, and Theobromine in Aqueous Solutions of MgCl2 at Temperatures T = (288.15 to 318.15) K and at Pressure p = 101.3 kPa
- Solubility of Azoxystrobin and Benflumetol in Compressed CO2-Measured by the Static Precise Mass Measuring Method
- Effect of Caffeine on the Physicochemical Properties of Neurotransmitter GABA: Thermodynamic and Theoretical Approach
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
- NIST Webbook
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